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Title: Materials Data on Ba4La2SbRuO12 by Materials Project

Abstract

Ba4La2RuSbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.34 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of La–O bond distances ranging from 2.36–2.38 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. All Ru–O bond lengths are 1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths.more » There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-1228220
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4La2SbRuO12; Ba-La-O-Ru-Sb
OSTI Identifier:
1679747
DOI:
https://doi.org/10.17188/1679747

Citation Formats

The Materials Project. Materials Data on Ba4La2SbRuO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679747.
The Materials Project. Materials Data on Ba4La2SbRuO12 by Materials Project. United States. doi:https://doi.org/10.17188/1679747
The Materials Project. 2020. "Materials Data on Ba4La2SbRuO12 by Materials Project". United States. doi:https://doi.org/10.17188/1679747. https://www.osti.gov/servlets/purl/1679747. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679747,
title = {Materials Data on Ba4La2SbRuO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4La2RuSbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.34 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of La–O bond distances ranging from 2.36–2.38 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. All Ru–O bond lengths are 1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom.},
doi = {10.17188/1679747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}